(1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 737495
• Molecular Formular: C17H22F2N6O
• Molecular Mass: 364.3929864
• Monoisotopic Mass: 364.18231579
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H22F2N6O/c1-11-15(21-10-20-11)9-23-6-12-2-3-13(8-23)24(7-12)16(26)14-4-5-25(22-14)17(18)19/h4-5,10,12-13,17H,2-3,6-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: QKDFZGDYJSYINW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.048656
• LogD (pH = 7.4): 0.6905765
• Log P: 1.086287
• Molar Refractivity: 103.378 cm^3
• Polarizability: 34.349457 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.04
• LOG S: -2.28
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4